(4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one

C31H33N3O6 — CID 118476444

IUPAC(4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H](COc3nc(-c4cc(OC)c(OC)c(OC)c4)cc4ncccc34)CC2=O)cc1
InChIInChI=1S/C31H33N3O6/c1-19(21-8-10-23(36-2)11-9-21)34-17-20(13-29(34)35)18-40-31-24-7-6-12-32-26(24)16-25(33-31)22-14-27(37-3)30(39-5)28(15-22)38-4/h6-12,14-16,19-20H,13,17-18H2,1-5H3/t19-,20+/m0/s1
InChIKeyOETFQZKWMKSEAF-VQTJNVASSA-N
MW543.62 g/mol
LogP5.32
Rot. Bonds10

About (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one

(4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 118476444) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
PubChem CID118476444
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name(4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H](COc3nc(-c4cc(OC)c(OC)c(OC)c4)cc4ncccc34)CC2=O)cc1
InChIInChI=1S/C31H33N3O6/c1-19(21-8-10-23(36-2)11-9-21)34-17-20(13-29(34)35)18-40-31-24-7-6-12-32-26(24)16-25(33-31)22-14-27(37-3)30(39-5)28(15-22)38-4/h6-12,14-16,19-20H,13,17-18H2,1-5H3/t19-,20+/m0/s1
InChIKeyOETFQZKWMKSEAF-VQTJNVASSA-N
XLogP5.32
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one (CID 118476444) is (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one is COc1ccc([C@H](C)N2C[C@H](COc3nc(-c4cc(OC)c(OC)c(OC)c4)cc4ncccc34)CC2=O)cc1.
What is the InChIKey of (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is OETFQZKWMKSEAF-VQTJNVASSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-19(21-8-10-23(36-2)11-9-21)34-17-20(13-29(34)35)18-40-31-24-7-6-12-32-26(24)16-25(33-31)22-14-27(37-3)30(39-5)28(15-22)38-4/h6-12,14-16,19-20H,13,17-18H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
(4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 543.62 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 118476444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).